data_A1H65
# 
_chem_comp.id                                    A1H65 
_chem_comp.name                                  Decylplastoquinone 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H28 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         5-decyl-2,3-dimethyl-cyclohexa-2,5-diene-1,4-dione 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-28 
_chem_comp.pdbx_modified_date                    2024-10-11 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        276.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H65 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9ES8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1H65 C01 C1  C 0 1 N N N N N N 232.826 234.836 230.275 9.662  -0.117 1.081  C01 A1H65 1  
A1H65 C02 C2  C 0 1 N N N N N N 232.437 233.872 231.393 8.554  -0.024 0.030  C02 A1H65 2  
A1H65 C04 C3  C 0 1 N N N N N N 232.129 231.450 232.065 6.083  0.054  -0.328 C04 A1H65 3  
A1H65 C06 C4  C 0 1 N N N N N N 231.801 229.043 232.764 3.611  0.132  -0.686 C06 A1H65 4  
A1H65 C07 C5  C 0 1 N N N N N N 232.109 227.576 232.472 2.247  0.116  0.007  C07 A1H65 5  
A1H65 C08 C6  C 0 1 N N N N N N 231.623 226.653 233.589 1.140  0.209  -1.044 C08 A1H65 6  
A1H65 C09 C7  C 0 1 N N N N N N 232.755 225.907 234.296 -0.224 0.193  -0.351 C09 A1H65 7  
A1H65 C10 C8  C 0 1 N N N N N N 233.820 226.850 234.851 -1.332 0.287  -1.403 C10 A1H65 8  
A1H65 C11 C9  C 0 1 N N N N N N 234.298 226.531 236.267 -2.675 0.271  -0.720 C11 A1H65 9  
A1H65 C12 C10 C 0 1 N N N N N N 235.795 226.500 236.555 -3.293 1.424  -0.430 C12 A1H65 10 
A1H65 C13 C11 C 0 1 N N N N N N 236.297 226.199 237.963 -4.610 1.409  0.239  C13 A1H65 11 
A1H65 C15 C12 C 0 1 N N N N N N 235.304 225.930 239.089 -5.246 0.122  0.588  C15 A1H65 12 
A1H65 C16 C13 C 0 1 N N N N N N 235.821 225.628 240.494 -6.589 0.106  1.270  C16 A1H65 13 
A1H65 C17 C14 C 0 1 N N N N N N 233.805 225.966 238.805 -4.628 -1.031 0.298  C17 A1H65 14 
A1H65 C18 C15 C 0 1 N N N N N N 232.801 225.700 239.924 -5.277 -2.344 0.654  C18 A1H65 15 
A1H65 C19 C16 C 0 1 N N N N N N 233.304 226.270 237.397 -3.313 -1.016 -0.375 C19 A1H65 16 
A1H65 C03 C17 C 0 1 N N N N N N 232.649 232.412 230.999 7.190  -0.040 0.723  C03 A1H65 17 
A1H65 C05 C18 C 0 1 N N N N N N 232.319 229.985 231.680 4.719  0.038  0.365  C05 A1H65 18 
A1H65 O14 O1  O 0 1 N N N N N N 237.460 226.171 238.182 -5.169 2.454  0.502  O14 A1H65 19 
A1H65 O20 O2  O 0 1 N N N N N N 232.139 226.297 237.184 -2.756 -2.061 -0.643 O20 A1H65 20 
A1H65 H1  H1  H 0 1 N N N N N N 232.656 235.871 230.607 9.590  0.731  1.761  H1  A1H65 21 
A1H65 H2  H2  H 0 1 N N N N N N 233.889 234.701 230.028 9.551  -1.044 1.644  H2  A1H65 22 
A1H65 H3  H3  H 0 1 N N N N N N 232.214 234.631 229.385 10.634 -0.106 0.587  H3  A1H65 23 
A1H65 H4  H4  H 0 1 N N N N N N 233.050 234.092 232.279 8.665  0.903  -0.533 H4  A1H65 24 
A1H65 H5  H5  H 0 1 N N N N N N 231.375 234.022 231.636 8.626  -0.873 -0.650 H5  A1H65 25 
A1H65 H6  H6  H 0 1 N N N N N N 232.669 231.640 233.004 6.193  0.981  -0.891 H6  A1H65 26 
A1H65 H7  H7  H 0 1 N N N N N N 231.056 231.638 232.215 6.155  -0.795 -1.008 H7  A1H65 27 
A1H65 H8  H8  H 0 1 N N N N N N 232.270 229.317 233.721 3.683  -0.717 -1.367 H8  A1H65 28 
A1H65 H9  H9  H 0 1 N N N N N N 230.710 229.164 232.843 3.722  1.058  -1.249 H9  A1H65 29 
A1H65 H10 H10 H 0 1 N N N N N N 231.612 227.289 231.534 2.137  -0.811 0.570  H10 A1H65 30 
A1H65 H11 H11 H 0 1 N N N N N N 233.197 227.457 232.362 2.176  0.964  0.687  H11 A1H65 31 
A1H65 H12 H12 H 0 1 N N N N N N 231.087 227.259 234.334 1.250  1.136  -1.607 H12 A1H65 32 
A1H65 H13 H13 H 0 1 N N N N N N 230.935 225.912 233.155 1.212  -0.640 -1.725 H13 A1H65 33 
A1H65 H14 H14 H 0 1 N N N N N N 232.329 225.327 235.128 -0.335 -0.734 0.212  H14 A1H65 34 
A1H65 H15 H15 H 0 1 N N N N N N 233.230 225.223 233.577 -0.296 1.042  0.329  H15 A1H65 35 
A1H65 H16 H16 H 0 1 N N N N N N 234.691 226.811 234.181 -1.221 1.214  -1.965 H16 A1H65 36 
A1H65 H17 H17 H 0 1 N N N N N N 233.405 227.869 234.854 -1.260 -0.562 -2.083 H17 A1H65 37 
A1H65 H18 H18 H 0 1 N N N N N N 236.501 226.692 235.760 -2.828 2.365  -0.685 H18 A1H65 38 
A1H65 H19 H19 H 0 1 N N N N N N 234.970 225.461 241.171 -6.932 1.130  1.423  H19 A1H65 39 
A1H65 H20 H20 H 0 1 N N N N N N 236.450 224.726 240.467 -7.307 -0.428 0.647  H20 A1H65 40 
A1H65 H21 H21 H 0 1 N N N N N N 236.416 226.479 240.856 -6.502 -0.395 2.234  H21 A1H65 41 
A1H65 H22 H22 H 0 1 N N N N N N 233.340 225.501 240.862 -5.898 -2.679 -0.176 H22 A1H65 42 
A1H65 H23 H23 H 0 1 N N N N N N 232.154 226.580 240.053 -4.506 -3.088 0.855  H23 A1H65 43 
A1H65 H24 H24 H 0 1 N N N N N N 232.185 224.827 239.663 -5.896 -2.214 1.542  H24 A1H65 44 
A1H65 H25 H25 H 0 1 N N N N N N 232.117 232.218 230.056 7.080  -0.967 1.286  H25 A1H65 45 
A1H65 H26 H26 H 0 1 N N N N N N 233.725 232.236 230.856 7.119  0.809  1.403  H26 A1H65 46 
A1H65 H27 H27 H 0 1 N N N N N N 231.772 229.788 230.746 4.608  -0.889 0.928  H27 A1H65 47 
A1H65 H28 H28 H 0 1 N N N N N N 233.391 229.794 231.524 4.647  0.887  1.045  H28 A1H65 48 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1H65 C01 C02 SING N N 1  
A1H65 C03 C02 SING N N 2  
A1H65 C03 C04 SING N N 3  
A1H65 C05 C04 SING N N 4  
A1H65 C05 C06 SING N N 5  
A1H65 C07 C06 SING N N 6  
A1H65 C07 C08 SING N N 7  
A1H65 C08 C09 SING N N 8  
A1H65 C09 C10 SING N N 9  
A1H65 C10 C11 SING N N 10 
A1H65 C11 C12 DOUB N N 11 
A1H65 C11 C19 SING N N 12 
A1H65 C12 C13 SING N N 13 
A1H65 O20 C19 DOUB N N 14 
A1H65 C19 C17 SING N N 15 
A1H65 C13 O14 DOUB N N 16 
A1H65 C13 C15 SING N N 17 
A1H65 C17 C15 DOUB N N 18 
A1H65 C17 C18 SING N N 19 
A1H65 C15 C16 SING N N 20 
A1H65 C01 H1  SING N N 21 
A1H65 C01 H2  SING N N 22 
A1H65 C01 H3  SING N N 23 
A1H65 C02 H4  SING N N 24 
A1H65 C02 H5  SING N N 25 
A1H65 C04 H6  SING N N 26 
A1H65 C04 H7  SING N N 27 
A1H65 C06 H8  SING N N 28 
A1H65 C06 H9  SING N N 29 
A1H65 C07 H10 SING N N 30 
A1H65 C07 H11 SING N N 31 
A1H65 C08 H12 SING N N 32 
A1H65 C08 H13 SING N N 33 
A1H65 C09 H14 SING N N 34 
A1H65 C09 H15 SING N N 35 
A1H65 C10 H16 SING N N 36 
A1H65 C10 H17 SING N N 37 
A1H65 C12 H18 SING N N 38 
A1H65 C16 H19 SING N N 39 
A1H65 C16 H20 SING N N 40 
A1H65 C16 H21 SING N N 41 
A1H65 C18 H22 SING N N 42 
A1H65 C18 H23 SING N N 43 
A1H65 C18 H24 SING N N 44 
A1H65 C03 H25 SING N N 45 
A1H65 C03 H26 SING N N 46 
A1H65 C05 H27 SING N N 47 
A1H65 C05 H28 SING N N 48 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1H65 InChI            InChI                1.06  "InChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-16-13-17(19)14(2)15(3)18(16)20/h13H,4-12H2,1-3H3" 
A1H65 InChIKey         InChI                1.06  APNQQQRDLMWNLM-UHFFFAOYSA-N                                                                  
A1H65 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCC1=CC(=O)C(=C(C)C1=O)C"                                                           
A1H65 SMILES           CACTVS               3.385 "CCCCCCCCCCC1=CC(=O)C(=C(C)C1=O)C"                                                           
A1H65 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCC1=CC(=O)C(=C(C1=O)C)C"                                                           
A1H65 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCC1=CC(=O)C(=C(C1=O)C)C"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1H65 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        5-decyl-2,3-dimethyl-cyclohexa-2,5-diene-1,4-dione 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H65 "Create component" 2024-03-28 PDBE 
A1H65 "Initial release"  2024-10-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H65 
_pdbx_chem_comp_synonyms.name         5-decyl-2,3-dimethyl-cyclohexa-2,5-diene-1,4-dione 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
